3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H23ClFN5O — CID 118463736

IUPAC3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36)
InChIKeySKZBPSMTAGMPIK-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.15
Rot. Bonds7

About 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463736) has the molecular formula C28H23ClFN5O and a molecular weight of 499.98 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463736
Molecular FormulaC28H23ClFN5O
Molecular Weight499.98 g/mol
Exact Mass499.16
IUPAC Name3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESCc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36)
InChIKeySKZBPSMTAGMPIK-UHFFFAOYSA-N
XLogP6.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide with MolForge

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Related Compounds

IN-1130
CID 11676119
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132174
1-[(3,5-dichloro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132339
N-(4chlorophenethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 2098715
3-[[4-[4-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 44448748
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
9-Fluoro-2-pyridin-3-yl-3,6-dihydro-1,3,6-triaza-cyclopenta[l]phenanthren-7-one
CID 9967283
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
4-(4-Chlorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 12997792
3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731561
3-((5-(6-ethylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731562
4-((5-(6-ethylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731563

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463736) is 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is Cc1ccc(Cl)cc1-c1nc2cc(C(=O)NCCCc3ncc[nH]3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is SKZBPSMTAGMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O/c1-17-4-8-20(29)16-22(17)27-26(18-5-9-21(30)10-6-18)34-23-11-7-19(15-24(23)35-27)28(36)33-12-2-3-25-31-13-14-32-25/h4-11,13-16H,2-3,12H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 499.98 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).